1,3-Dinitropyrene
Basic information
- CAS
75321-20-9- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43- InChIKey
KTNUVDBUEAQUON-UHFFFAOYSA-N- Molecular formula
- C16H8N2O4
- Average molar mass
- 292.24 g/mol
- Monoisotopic mass
- 292.04840674
Overview
1,3-Dinitropyrene can cause cancer according to California Labor Code.
Names & identifiers
- Preferred name
- 1,3-Dinitropyrene
- IUPAC
- 1,3-dinitropyrene
- English name
- 1,3-Dinitropyrene
- Molecular formula
- C16H8N2O4
- Molecular weight
- 292.25
Names & synonyms
1,3-DINITROPYRENE75321-20-9Pyrene, 1,3-dinitro-D09D9L0924DTXSID5074975RefChem:72754DTXCID7047772633-290-8CCRIS 3381Pyrene, 1,3-dinitro-; 1,3-DinitropyreneBRN 5292115UNII-D09D9L0924
Show more names
1,9-Dinitropyrene1,3-dinitro-pyren1,3-Dinitropyrene in toluene1,3-Dinitropyrene@100 μg/mL in Toluene
1,3-Dinitropyrene, 99%DINITROPYRENE, 1,3-CHEMBL354669SCHEMBL3293306CHEBI:824561,3-DINITROPYRENE [IARC]AKOS0159133671,3-Dinitropyrene 100 |Ig/mL in Toluene
Database identifiers
- CAS
75321-20-9- PubChem CID
- 53230
- DTXSID
DTXSID5074975- ChEMBL
CHEMBL354669- ChEBI
CHEBI:82456- UNII
- D09D9L0924
- EC Number
- 633-290-8
- Nikkaji
- J66.508H
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 446
Experimental & physicochemical properties
PolymersOther Classes -> Polycyclic Aromatic Hydrocarbons
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 275 °C · 275°C
- Boiling point
- 434.19 °C · 434.19°C (rough estimate)
- Density
- 1.2855 · 1.2855 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- storage temp.
- -20 °C · -20°C
- solubility
- 2 mg/mL, · DMSO: soluble2mg/mL, clear, yellow to orange
- form
- Solid
- color
- Yellow to Dark Yellow
- Henry's Law Constant
- 6.3 · 6.3×103 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- InChI
- 1S/C16H8N2O4/c19-17(20)13-8-14(18(21)22)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationHazard Traits - Carcinogenicity
Hazards SummaryMay cause irritation; [MSDSonline] See 1-Nitropyrene
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Toxicology
Adverse EffectsIARC Carcinogen - Class 3: Chemicals are not classifiable by the International Agency for Research on Cancer.
Carcinogen Classification
1,3-Dinitropyrene
Group 2B: Possibly carcinogenic to humans
Volume 46: (1989) Diesel and Gasoline Engine Exhausts and Some Nitroarenes
2014
2012
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- UR2454000
- risk_code
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
Uses & manufacturing
UsesFound in some carbon blacks and in emissions from diesel engines, kerosene heaters, and gas burners; [IARC]
Applications
Uses1,3-Dinitropyrene has been used in:modification of the umu-assay (ISO 13829) to assess the cytotoxic potential of toxinsin vitro synthesis of 1,N6-etheno-2′-deoxyadenosine and 1,N2-etheno-2′-deoxyguanosine
General DescriptionThe carcinogenecity of 1,3-dinitropyrene was studied in newborn female rats.
Additional notes
DefinitionChEBI: 1,3-Dinitropyrene is a member of pyrenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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